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  • trans-Ethyl crotonate
Name:trans-Ethyl crotonate
CAS No:623-70-1

PRODUCT DESCRIPTION

【Name】
trans-Ethyl crotonate
【CAS Registry number】
623-70-1
【Synonyms】
Crotonic acid ethyl ester
trans-Methyl crotonate
2-Butenoic acid methyl ester
Ethyl crotonate
【EINECS(EC#)】
210-808-7
【Molecular Formula】
C6H10O2 (Products with the same molecular formula)
【Molecular Weight】
114.14
【Inchi】
InChI=1/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
【Canonical SMILES】
CCOC(=O)C=CC
【Isomers smiles】
CCOC(=O)/C=C/C
【MOL File】
623-70-1.mol

Chemical and Physical Properties

【Appearance】
colourless liquid
【Density】
0.918
【Melting Point】
-79
【Boiling Point】
142-143℃
【Vapour】
6.87mmHg at 25°C
【Refractive Index】
n20/D 1.424(lit.)
【Flash Point】
2℃
【Water】
INSOLUBLE
【Solubilities】
INSOLUBLE
【Stability】
Stable. Highly flammable. Incompatible with strong oxidizing agents.
【HS Code】
29161980
【Storage temp】
Flammables area
【Computed Properties】
Molecular Weight:114.1424 [g/mol]
Molecular Formula:C6H10O2
XLogP3-AA:1.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:3
Exact Mass:114.06808
MonoIsotopic Mass:114.06808
Topological Polar Surface Area:26.3
Heavy Atom Count:8
Formal Charge:0
Complexity:94.7
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:11

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R36
【Safety Statements 】
S16;S33;S9
【HazardClass】
3
【Safety】

Moderately toxic by ingestion and probably by inhalation. A skin, mucous membrane, and severe eye irritant. Very dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. To fight fire, use foam, CO2, or dry chemical. See also ESTERS. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: F,C, Xi 
F:? Highly flammable 
XI:? Irritant 
Risk Statements: 11-34-36 
11:? Highly flammable. 
36:? Irritating to eyes
34:? Causes burns?? 
Safety Statements:? 16-26-36/37/39-45-9-33 
16:? Keep away from sources of ignition - No smoking. 
33:? Take precautionary measures against static discharges. 
9:? Keep container in a well-ventilated place
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)? 
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection?? 
HazardClass:? 3

【PackingGroup 】
II
【Transport】
UN 1862
【Specification】

colourless liquid
Safety Statements:16-26-36/37/39-45-9-33
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
9:Keep container in a well-ventilated place
33:Take precautionary measures against static discharges
【Report】

Reported in EPA TSCA Inventory.

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